Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron

Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron

In this study, the RHF, B3LYP and wB97XD methods with cc-pVDZ basis set have been used to investigate the influence of carbon atoms substitution with boron atoms on the non-linear optical, electronic, optoelectronic and thermodynamic properties of BEDT-TTF (C10H8S8). The results show that the undope...

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Bibliographic Details
Main Authors: G.F. Olinga Mbala, M.T. Ottou Abe, Z. Ntieche, G.W. Ejuh, J.M.B. Ndjaka
Format: Article
Language:English
Published: Elsevier 2021-07-01
Series:Heliyon
Subjects:
BEDT-TTF
Hyperpolarizability
Nonlinear optical properties
Doping
Optoelectronic
NBO
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844021015644

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http://www.sciencedirect.com/science/article/pii/S2405844021015644

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